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Volume 132, Issue 1

7 January 2010

All Issues

ISSN 0021-9606

EISSN 1089-7690

In this Issue

COMMUNICATIONS
ARTICLES
LETTERS TO THE EDITOR
- Comments
- Errata

COMMUNICATIONS

Communications: The structure of ${Rh}_{8}^{+}$ in the gas phase

D. J. Harding; T. R. Walsh; S. M. Hamilton; W. S. Hopkins; S. R. Mackenzie; P. Gruene; M. Haertelt; G. Meijer; A. Fielicke

J. Chem. Phys. 132, 011101 (2010) https://doi.org/10.1063/1.3285266

Abstract

View articletitled, Communications: The structure of <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msubsup><mrow><mtext>Rh</mtext></mrow><mn>8</mn><mo>+</mo></msubsup></mrow></math> in the gas phase

Supplementary Material

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ARTICLES

Theoretical Methods and Algorithms

Direct mapping between exchange potentials of Hartree–Fock and Kohn–Sham schemes as origin of orbital proximity

M. Cinal

J. Chem. Phys. 132, 014101 (2010) https://doi.org/10.1063/1.3276106

Abstract

View articletitled, Direct mapping between exchange potentials of Hartree–Fock and Kohn–Sham schemes as origin of orbital proximity

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Condensation transition in polydisperse hard rods

M. R. Evans; S. N. Majumdar; I. Pagonabarraga; E. Trizac

J. Chem. Phys. 132, 014102 (2010) https://doi.org/10.1063/1.3263913

Abstract

View articletitled, Condensation transition in polydisperse hard rods

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Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics

Craig M. Tenney; Edward J. Maginn

J. Chem. Phys. 132, 014103 (2010) https://doi.org/10.1063/1.3276454

Abstract

View articletitled, Limitations and recommendations for the calculation of shear viscosity using reverse nonequilibrium molecular dynamics

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Cage effect dynamics

Igor Khudyakov; Anatoly A. Zharikov; Anatoly I. Burshtein

J. Chem. Phys. 132, 014104 (2010) https://doi.org/10.1063/1.3280027

Abstract

View articletitled, Cage effect dynamics

Supplementary Material

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A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water

Francesco Paesani; Gregory A. Voth

J. Chem. Phys. 132, 014105 (2010) https://doi.org/10.1063/1.3291212

Abstract

View articletitled, A quantitative assessment of the accuracy of centroid molecular dynamics for the calculation of the infrared spectrum of liquid water

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Interacting electrons, spin statistics, and information theory

L. M. Ghiringhelli; I. P. Hamilton; L. Delle Site

J. Chem. Phys. 132, 014106 (2010) https://doi.org/10.1063/1.3280953

Abstract

View articletitled, Interacting electrons, spin statistics, and information theory

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Theoretical and experimental studies of stressed nanoparticles of II-VI semiconductors

D. Lourençoni Ferreira; F. Oliveira Silva; L. Cristina de Souza Viol; P. Licínio; M. Antônio Schiavon; J. Luiz Aarestrup Alves

J. Chem. Phys. 132, 014107 (2010) https://doi.org/10.1063/1.3280074

Abstract

View articletitled, Theoretical and experimental studies of stressed nanoparticles of II-VI semiconductors

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Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

Stefan Knecht; Hans Jørgen Aa. Jensen; Timo Fleig

J. Chem. Phys. 132, 014108 (2010) https://doi.org/10.1063/1.3276157

Abstract

View articletitled, Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

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Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

Arie Landau; Kirill Khistyaev; Stanislav Dolgikh; Anna I. Krylov

J. Chem. Phys. 132, 014109 (2010) https://doi.org/10.1063/1.3276630

Abstract

View articletitled, Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism

Supplementary Material

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Van der Waals density functional from multipole dispersion interactions

Neemias Alves de Lima

J. Chem. Phys. 132, 014110 (2010) https://doi.org/10.1063/1.3282265

Abstract

View articletitled, Van der Waals density functional from multipole dispersion interactions

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Optimal modeling of atomic fluctuations in protein crystal structures for weak crystal contact interactions

Jeffrey Hafner; Wenjun Zheng

J. Chem. Phys. 132, 014111 (2010) https://doi.org/10.1063/1.3288503

Abstract

View articletitled, Optimal modeling of atomic fluctuations in protein crystal structures for weak crystal contact interactions

Supplementary Material

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Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

Sophya Garashchuk

J. Chem. Phys. 132, 014112 (2010) https://doi.org/10.1063/1.3289728

Abstract

View articletitled, Quantum trajectory dynamics in imaginary time with the momentum-dependent quantum potential

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Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Specific formation of negative ions from leucine and isoleucine molecules

Peter Papp; Pavel Shchukin; Štefan Matejčík

J. Chem. Phys. 132, 014301 (2010) https://doi.org/10.1063/1.3270154

Abstract

View articletitled, Specific formation of negative ions from leucine and isoleucine molecules

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Quantum dynamics of the $H + O_{2} \to O + OH$ reaction

Goulven Quéméner; Brian K. Kendrick; N. Balakrishnan

J. Chem. Phys. 132, 014302 (2010) https://doi.org/10.1063/1.3271795

Abstract

View articletitled, Quantum dynamics of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mtext>H</mtext><mo>+</mo><msub><mtext>O</mtext><mn>2</mn></msub><mo>→</mo><mtext>O</mtext><mo>+</mo><mtext>OH</mtext></mrow></math> reaction

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Exact quantum scattering study of the $Ne + H_{2}^{+}$ reaction on a new ab initio potential energy surface

Shuang-Jiang Lv; Pei-Yu Zhang; Ke-Li Han; Guo-Zhong He

J. Chem. Phys. 132, 014303 (2010) https://doi.org/10.1063/1.3277120

Abstract

View articletitled, Exact quantum scattering study of the <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><mtext>Ne</mtext><mo>+</mo><mmultiscripts><mtext>H</mtext><mn>2</mn><mtext></mtext><mtext></mtext><mo>+</mo></mmultiscripts></mrow></math> reaction on a new ab initio potential energy surface

Supplementary Material

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Spectrum and infrared intensities of OH-stretching bands of water dimers

Kirill Kuyanov-Prozument; Myong Yong Choi; Andrey F. Vilesov

J. Chem. Phys. 132, 014304 (2010) https://doi.org/10.1063/1.3276459

Abstract

View articletitled, Spectrum and infrared intensities of OH-stretching bands of water dimers

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Photodissociation dynamics of benzoic acid

Yuri A. Dyakov; Arnab Bagchi; Yuan T. Lee (李遠哲); Chi-Kung Ni (倪其焜)

J. Chem. Phys. 132, 014305 (2010) https://doi.org/10.1063/1.3274624

Abstract

View articletitled, Photodissociation dynamics of benzoic acid

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Spin-orbit ab initio investigation of photolysis of $o$ -, $m$ -, and $p$ -iodotoluene

Ya-Jun Liu; Yan-Cong Tian; Wei-Hai Fang

J. Chem. Phys. 132, 014306 (2010) https://doi.org/10.1063/1.3290952

Abstract

View articletitled, Spin-orbit ab initio investigation of photolysis of <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">o</mi></math>-, <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">m</mi></math>-, and <math xmlns="http://www.w3.org/1998/Math/MathML"><mi xmlns="">p</mi></math>-iodotoluene

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Quantum gate operations using midinfrared binary shaped pulses on the rovibrational states of carbon monoxide

Ryan R. Zaari; Alex Brown

J. Chem. Phys. 132, 014307 (2010) https://doi.org/10.1063/1.3290957

Abstract

View articletitled, Quantum gate operations using midinfrared binary shaped pulses on the rovibrational states of carbon monoxide

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First observation of a tetra-anionic metal cluster, ${Al}_{n}^{4 -}$

N. Walsh; F. Martinez; G. Marx; L. Schweikhard; F. Ziegler

J. Chem. Phys. 132, 014308 (2010) https://doi.org/10.1063/1.3270153

Abstract

View articletitled, First observation of a tetra-anionic metal cluster, <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msubsup><mrow><mtext>Al</mtext></mrow><mi>n</mi><mrow><mn>4</mn><mo>−</mo></mrow></msubsup></mrow></math>

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A second generation distributed point polarizable water model

Revati Kumar; Fang-Fang Wang; Glen R. Jenness; Kenneth D. Jordan

J. Chem. Phys. 132, 014309 (2010) https://doi.org/10.1063/1.3276460

Abstract

View articletitled, A second generation distributed point polarizable water model

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Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes

Kourosh Malek; Muhammad Sahimi

J. Chem. Phys. 132, 014310 (2010) https://doi.org/10.1063/1.3284542

Abstract

View articletitled, Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes

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Triple ionization spectra by coincidence measurements of double Auger decay: The case of OCS

J. H. D. Eland; M. Hochlaf; P. Linusson; E. Andersson; L. Hedin; R. Feifel

J. Chem. Phys. 132, 014311 (2010) https://doi.org/10.1063/1.3274648

Abstract

View articletitled, Triple ionization spectra by coincidence measurements of double Auger decay: The case of OCS

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Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Efficient and accurate simulations of two-dimensional electronic photon-echo signals: Illustration for a simple model of the Fenna–Matthews–Olson complex

Leah Z. Sharp; Dassia Egorova; Wolfgang Domcke

J. Chem. Phys. 132, 014501 (2010) https://doi.org/10.1063/1.3268705

Abstract

View articletitled, Efficient and accurate simulations of two-dimensional electronic photon-echo signals: Illustration for a simple model of the Fenna–Matthews–Olson complex

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Polarization and charge transfer in the hydration of chloride ions

Zhen Zhao; David M. Rogers; Thomas L. Beck

J. Chem. Phys. 132, 014502 (2010) https://doi.org/10.1063/1.3283900

Abstract

View articletitled, Polarization and charge transfer in the hydration of chloride ions

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Short-time dynamics of permeable particles in concentrated suspensions

Gustavo C. Abade; Bogdan Cichocki; Maria L. Ekiel-Jeżewska; Gerhard Nägele; Eligiusz Wajnryb

J. Chem. Phys. 132, 014503 (2010) https://doi.org/10.1063/1.3274663

Abstract

View articletitled, Short-time dynamics of permeable particles in concentrated suspensions

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Transition times in the low-noise limit of stochastic dynamics

Sergey V. Malinin; Vladimir Y. Chernyak

J. Chem. Phys. 132, 014504 (2010) https://doi.org/10.1063/1.3278440

Abstract

View articletitled, Transition times in the low-noise limit of stochastic dynamics

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Quasichemical and structural analysis of polarizable anion hydration

David M. Rogers; Thomas L. Beck

J. Chem. Phys. 132, 014505 (2010) https://doi.org/10.1063/1.3280816

Abstract

View articletitled, Quasichemical and structural analysis of polarizable anion hydration

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Hydrogen bonded network properties in liquid formamide

Imre Bakó; Tünde Megyes; Szabolcs Bálint; Viorel Chihaia; Marie-Claire Bellissent-Funel; Hartmut Krienke; Andreas Kopf; Soong-Hyuck Suh

J. Chem. Phys. 132, 014506 (2010) https://doi.org/10.1063/1.3268626

Abstract

View articletitled, Hydrogen bonded network properties in liquid formamide

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Vibrational energy transfer in shocked molecular crystals

Joe Hooper

J. Chem. Phys. 132, 014507 (2010) https://doi.org/10.1063/1.3273212

Abstract

View articletitled, Vibrational energy transfer in shocked molecular crystals

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The glass transition and relaxation behavior of bulk water and a possible relation to confined water

Jan Swenson; José Teixeira

J. Chem. Phys. 132, 014508 (2010) https://doi.org/10.1063/1.3285286

Abstract

View articletitled, The glass transition and relaxation behavior of bulk water and a possible relation to confined water

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Surfaces, Interfaces, and Materials

The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions

José Alejandre; Gustavo A. Chapela

J. Chem. Phys. 132, 014701 (2010) https://doi.org/10.1063/1.3279128

Abstract

View articletitled, The surface tension of TIP4P/2005 water model using the Ewald sums for the dispersion interactions

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Properties of aging ${FeCl}_{2}$ clusters grown in supercritical water investigated by molecular dynamics simulations

Norbert Lümmen; Bjørn Kvamme

J. Chem. Phys. 132, 014702 (2010) https://doi.org/10.1063/1.3270158

Abstract

View articletitled, Properties of aging <math xmlns="http://www.w3.org/1998/Math/MathML"><mrow xmlns=""><msub><mrow><mtext>FeCl</mtext></mrow><mn>2</mn></msub></mrow></math> clusters grown in supercritical water investigated by molecular dynamics simulations

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Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations

Christopher B. George; Mark A. Ratner; Igal Szleifer

J. Chem. Phys. 132, 014703 (2010) https://doi.org/10.1063/1.3280389

Abstract

View articletitled, Langmuir monolayers with internal dipoles: Understanding phase behavior using Monte Carlo simulations

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Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

Y. Xiao; W. Dong; H. F. Busnengo

J. Chem. Phys. 132, 014704 (2010) https://doi.org/10.1063/1.3265854

Abstract

View articletitled, Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces

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Polymers and Complex Systems

Phase behavior of repulsive polymer-tethered colloids

Behnaz Bozorgui; Maya Sen; William L. Miller; Josep C. Pàmies; Angelo Cacciuto

J. Chem. Phys. 132, 014901 (2010) https://doi.org/10.1063/1.3273415

Abstract

View articletitled, Phase behavior of repulsive polymer-tethered colloids

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Simulations of two-dimensional unbiased polymer translocation using the bond fluctuation model

Debabrata Panja; Gerard T. Barkema

J. Chem. Phys. 132, 014902 (2010) https://doi.org/10.1063/1.3281641

Abstract

View articletitled, Simulations of two-dimensional unbiased polymer translocation using the bond fluctuation model

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Charge renormalization of nanoparticles immersed in a molecular electrolyte

B. L. Arenas-Gómez; P. González-Mozuelos

J. Chem. Phys. 132, 014903 (2010) https://doi.org/10.1063/1.3285645

Abstract

View articletitled, Charge renormalization of nanoparticles immersed in a molecular electrolyte

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Tension thickening, molecular shape, and flow birefringence of an H-shaped polymer melt in steady shear and planar extension

Chunggi Baig; Vlasis G. Mavrantzas

J. Chem. Phys. 132, 014904 (2010) https://doi.org/10.1063/1.3271831

Abstract

View articletitled, Tension thickening, molecular shape, and flow birefringence of an H-shaped polymer melt in steady shear and planar extension

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Biological Molecules, Biopolymers, and Biological Systems

Nanoindentation of virus capsids in a molecular model

Marek Cieplak; Mark O. Robbins

J. Chem. Phys. 132, 015101 (2010) https://doi.org/10.1063/1.3276287

Abstract

View articletitled, Nanoindentation of virus capsids in a molecular model

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LETTERS TO THE EDITOR

Comments

Comment on “Brillouin scattering studies of liquid argon at high temperatures and high pressures” [J. Chem. Phys. 129, 154503 (2008)]

Frédéric Datchi

J. Chem. Phys. 132, 017101 (2010) https://doi.org/10.1063/1.3285303

Extract

View articletitled, Comment on “Brillouin scattering studies of liquid argon at high temperatures and high pressures” [J. Chem. Phys. 129, 154503 (2008)]

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Response to “Comment on ‘Brillouin scattering studies of liquid argon at high temperatures and high pressures’” [J. Chem. Phys. 132, 017101 (2010)]

Fangfei Li; Qiang Zhou

J. Chem. Phys. 132, 017102 (2010) https://doi.org/10.1063/1.3285306

Extract

View articletitled, Response to “Comment on ‘Brillouin scattering studies of liquid argon at high temperatures and high pressures’” [J. Chem. Phys. 132, 017101 (2010)]

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Comment on “Heavy (or large) ions in a fluid in an electric field: The diffusion equation exactly following from the Fokker–Planck equation” [J. Chem. Phys. 129, 044903 (2008)]

K. Razi Naqvi

J. Chem. Phys. 132, 017103 (2010) https://doi.org/10.1063/1.3271833

Extract

View articletitled, Comment on “Heavy (or large) ions in a fluid in an electric field: The diffusion equation exactly following from the Fokker–Planck equation” [J. Chem. Phys. 129, 044903 (2008)]

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Response to “Comment on ‘Heavy (or large) ions in a fluid in an electric field: The diffusion equation exactly following from the Fokker–Planck equation’ ” [J. Chem. Phys. 132, 017103 (2010)]

Leonardo Ferrari

J. Chem. Phys. 132, 017104 (2010) https://doi.org/10.1063/1.3273119

Extract

View articletitled, Response to “Comment on ‘Heavy (or large) ions in a fluid in an electric field: The diffusion equation exactly following from the Fokker–Planck equation’ ” [J. Chem. Phys. 132, 017103 (2010)]

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Errata

Erratum: “Solid-liquid phase equilibria of the Gaussian core model fluid” [J. Chem. Phys. 131, 184507 (2009)]

Peter Mausbach; Alauddin Ahmed; Richard J. Sadus

J. Chem. Phys. 132, 019901 (2010) https://doi.org/10.1063/1.3285596

Extract

View articletitled, Erratum: “Solid-liquid phase equilibria of the Gaussian core model fluid” [J. Chem. Phys. 131, 184507 (2009)]

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COMMUNICATIONS

ARTICLES

Theoretical Methods and Algorithms

Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation

Surfaces, Interfaces, and Materials

Polymers and Complex Systems

Biological Molecules, Biopolymers, and Biological Systems

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